3-chloro-5-[(methylsulfanyl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

• ChemBase ID: 233999
• Molecular Formular: C12H13ClN2S2
• Molecular Mass: 284.82802
• Monoisotopic Mass: 284.02086811
• SMILES: c12c(sc3c2CCCC3)nc(nc1Cl)CSC
• Canonical SMILES: CSCc1nc(Cl)c2c(n1)sc1c2CCCC1
• InChI: InChI=1S/C12H13ClN2S2/c1-16-6-9-14-11(13)10-7-4-2-3-5-8(7)17-12(10)15-9/h2-6H2,1H3
• InChIKey: QQPQFRSUAUEYHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-[(methylsulfanyl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• IUPAC Traditional name: 3-chloro-5-[(methylsulfanyl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• Synonyms: 4-chloro-2-[(methylthio)methyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD06660695
• PubChem SID: 164289909
• PubChem CID: 3686014

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.720491
• LogD (pH = 7.4): 4.720491
• Log P: 4.720491
• Molar Refractivity: 76.406 cm^3
• Polarizability: 29.230707 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.897

Product Information

• Purity: 95%